Gaussian 09 GINC-KIMIK2019 CBGUSER 000222970 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30643.inp" -scrdir="/scratch/" chk=000222970.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 16 17 18 18 18 19 19 19 12 18 14 26 15 27 16 19 14 15 8 9 14 20 10 15 21 11 22 23 11 13 12 16 17 24 17 25 28 29 30 31 32 33 1.3754 1.4502 1.375 0.9958 1.3777 0.996 1.3835 1.449 1.2083 1.2074 1.5588 1.5531 1.5099 1.124 1.5099 1.5094 1.1321 1.498 1.1082 1.1079 1.4148 1.3838 1.3938 1.4304 1.4065 1.0914 1.3942 1.0871 1.0951 1.0952 1.0959 1.0939 1.0939 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 14 15 16 8 8 8 9 9 14 7 7 7 10 10 15 7 7 7 11 11 22 8 8 11 9 9 10 1 1 11 10 10 17 2 2 5 3 3 6 4 4 12 13 13 16 1 1 1 28 28 29 4 4 4 31 31 32 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 26 27 19 9 14 20 14 20 20 10 15 21 15 21 21 11 22 23 22 23 23 11 13 13 10 12 12 11 16 16 17 24 24 5 7 7 6 8 8 12 17 17 16 25 25 28 29 30 29 30 30 31 32 33 32 33 33 117.9874 112.5993 112.5105 117.5129 107.1107 110.5091 110.308 111.5956 109.2044 108.1151 104.8884 114.7729 109.7574 111.5719 109.139 106.6531 104.8127 112.5589 111.3471 111.1867 111.6195 105.4682 110.4936 128.0126 121.4863 111.9297 127.7214 120.3487 113.9621 128.0182 118.0196 118.7784 120.8971 120.3191 119.875 110.0857 130.0369 119.3913 111.7851 128.7992 114.5064 124.6583 120.8352 120.5301 118.6197 120.8501 110.0859 110.0542 101.7087 111.0925 111.769 111.7578 110.3905 110.3853 101.5849 111.9952 111.0158 111.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 18 18 12 12 12 26 26 27 27 19 19 16 16 16 9 9 9 14 14 14 20 20 20 8 8 8 14 14 14 20 20 20 8 8 9 9 20 20 7 7 15 15 21 21 7 7 10 10 21 21 7 7 22 22 23 23 8 8 13 13 8 8 11 11 9 9 10 10 1 1 11 11 10 10 24 24 4 4 12 12 1 1 1 1 1 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 12 12 18 18 18 14 14 15 15 16 16 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 11 16 28 29 30 5 7 6 8 12 17 31 32 33 10 15 21 10 15 21 10 15 21 11 22 23 11 22 23 11 22 23 2 5 2 5 2 5 11 13 11 13 11 13 3 6 3 6 3 6 10 12 10 12 10 12 9 12 9 12 17 24 17 24 1 16 1 16 4 17 4 17 16 25 16 25 13 25 13 25 -179.6384 0.2963 61.2377 -61.5411 179.8616 0.1472 179.6414 -0.3826 -178.741 -179.9139 -0.036 62.1891 -62.1708 -179.9871 -8.7542 -131.5531 108.3726 -130.5109 106.6902 -13.384 109.9906 -12.8083 -132.8825 7.903 -113.0719 128.7357 128.9748 7.9999 -110.1924 -111.554 127.4711 9.2788 -175.1621 4.2651 65.7656 -114.8072 -54.3482 125.079 6.4579 -174.5385 131.3021 -49.6943 -111.0914 67.9122 -10.121 171.7144 -129.2479 52.5874 111.6577 -66.507 -4.1151 175.7216 117.7614 -62.402 -124.7676 55.0691 -1.5263 178.6235 179.3943 -0.456 -178.5481 2.2898 0.3574 -178.8047 0.299 -179.6427 -179.8766 0.1817 0.1245 -179.7585 -179.9431 0.1739 0.0044 -179.9196 179.1715 -0.7525 179.8585 -0.2192 -0.2709 179.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 182 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9015 LenP2D= 29490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00161 0.00179 0.00298 0.00718 0.01032 0.01093 0.01322 0.01589 0.01863 0.01953 0.01987 0.01999 0.02060 0.02122 0.02161 0.02201 0.02405 0.03203 0.03343 0.03926 0.04276 0.04836 0.04888 0.05136 0.05400 0.05975 0.06828 0.08074 0.08179 0.09944 0.10080 0.10573 0.10615 0.12312 0.14364 0.15039 0.15570 0.15949 0.15959 0.16006 0.16063 0.16108 0.16151 0.16343 0.16469 0.19631 0.21810 0.22664 0.22779 0.23904 0.23937 0.24418 0.24958 0.25099 0.25172 0.25819 0.26047 0.27564 0.30084 0.30499 0.31152 0.31228 0.31705 0.31898 0.32680 0.32858 0.33796 0.33990 0.34177 0.34212 0.34346 0.34378 0.34448 0.34676 0.35295 0.36132 0.37507 0.38460 0.39886 0.42380 0.45129 0.45846 0.46588 0.47932 0.48231 0.48487 0.49386 0.49799 0.58655 0.61151 0.92898 1.00951 RFO step: Lambda=-1.23080024D-08. 1 2 0.00059238 0.00000041 0.00000029 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65655 2.79413 2.64589 1.88200 2.65022 1.88219 2.66172 2.76818 2.36501 2.36299 2.94162 2.97084 2.86118 2.08391 2.89567 2.87181 2.10316 2.86598 2.09373 2.08219 2.67499 2.65247 2.65989 2.70794 2.67555 2.06645 2.67663 2.06719 2.09239 2.08082 2.08025 2.09242 2.09182 2.07881 2.06802 1.90569 1.90325 2.05037 1.83577 1.96831 1.91710 1.95955 1.89253 1.88911 1.80546 2.02507 1.89261 1.99351 1.91079 1.83444 1.78972 1.94380 1.95871 1.92455 1.98236 1.86608 1.91041 2.26458 2.10771 1.94828 2.21764 2.11681 2.03763 2.17997 2.06294 2.07079 2.10593 2.10644 2.12844 1.94047 2.21382 2.12273 1.96549 2.19465 2.02846 2.16003 2.09450 2.11340 2.07649 2.09318 1.92733 1.93737 1.82649 1.91714 1.91770 1.93625 1.94509 1.93972 1.83381 1.91392 1.91458 1.91523 -2.35221 0.86909 0.97628 -1.15431 3.03905 0.00195 -3.10936 0.02060 -3.09560 3.08206 -0.03833 1.10130 -1.03921 -3.10954 -0.46579 -2.66290 1.56188 -2.60688 1.47919 -0.57922 1.56757 -0.62954 -2.68795 0.46096 -1.59705 2.59465 2.60768 0.54968 -1.54182 -1.58915 2.63603 0.54454 -2.82706 0.34664 1.38592 -1.72356 -0.70243 2.47128 0.29794 -2.87775 2.51508 -0.66061 -1.71681 1.39069 -0.19853 2.96969 -2.29687 0.87135 1.89172 -1.22325 -0.29043 2.88374 1.78117 -1.32785 -2.40799 0.76617 -0.00220 3.10898 -3.11329 -0.00211 -3.10224 0.04560 0.00194 -3.13340 0.02904 3.09648 -3.07712 -0.00968 -0.03872 3.08251 -3.09955 0.02168 0.01038 3.13643 -3.13747 -0.01142 3.09719 -0.02871 -0.02243 3.13485 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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0.00010 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00012 0.00011 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00053 -0.00059 0.00048 0.00048 0.00045 -0.00007 -0.00004 0.00011 0.00025 0.00001 -0.00004 0.00011 0.00010 0.00010 0.00013 -0.00007 0.00014 0.00014 -0.00006 0.00015 0.00020 0.00000 0.00021 -0.00017 -0.00021 -0.00018 -0.00024 -0.00028 -0.00026 -0.00018 -0.00021 -0.00019 0.00050 0.00054 0.00055 0.00058 0.00044 0.00047 -0.00005 0.00000 -0.00002 0.00002 0.00007 0.00011 -0.00153 -0.00138 -0.00166 -0.00151 -0.00179 -0.00163 0.00013 0.00005 0.00015 0.00006 0.00008 0.00000 -0.00006 0.00001 -0.00010 -0.00003 -0.00002 0.00005 0.00003 0.00009 0.00002 0.00008 -0.00007 -0.00001 0.00005 0.00009 -0.00001 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00002 -0.00001 -0.00003 -0.00006 2.65656 2.79415 2.64591 1.88200 2.65024 1.88219 2.66174 2.76819 2.36501 2.36298 2.94170 2.97080 2.86119 2.08391 2.89560 2.87181 2.10320 2.86597 2.09373 2.08219 2.67499 2.65248 2.65991 2.70793 2.67554 2.06644 2.67663 2.06719 2.09240 2.08081 2.08025 2.09242 2.09182 2.07881 2.06808 1.90566 1.90326 2.05037 1.83575 1.96824 1.91709 1.95958 1.89260 1.88911 1.80550 2.02498 1.89248 1.99369 1.91083 1.83440 1.78978 1.94378 1.95875 1.92456 1.98230 1.86605 1.91041 2.26462 2.10767 1.94829 2.21758 2.11686 2.03756 2.18007 2.06292 2.07079 2.10594 2.10644 2.12844 1.94048 2.21381 2.12273 1.96538 2.19476 2.02850 2.16001 2.09448 2.11343 2.07648 2.09317 1.92731 1.93738 1.82649 1.91714 1.91769 1.93627 1.94509 1.93971 1.83380 1.91393 1.91458 1.91524 -2.35274 0.86850 0.97676 -1.15383 3.03950 0.00188 -3.10939 0.02071 -3.09535 3.08207 -0.03836 1.10142 -1.03911 -3.10943 -0.46566 -2.66296 1.56202 -2.60675 1.47913 -0.57907 1.56777 -0.62954 -2.68774 0.46079 -1.59725 2.59446 2.60744 0.54940 -1.54207 -1.58933 2.63582 0.54435 -2.82656 0.34718 1.38646 -1.72298 -0.70199 2.47175 0.29790 -2.87775 2.51506 -0.66058 -1.71674 1.39080 -0.20006 2.96831 -2.29853 0.86984 1.88993 -1.22488 -0.29030 2.88378 1.78132 -1.32779 -2.40791 0.76617 -0.00226 3.10899 -3.11339 -0.00213 -3.10226 0.04565 0.00197 -3.13331 0.02907 3.09656 -3.07719 -0.00969 -0.03867 3.08260 -3.09956 0.02171 0.01038 3.13645 -3.13753 -0.01146 3.09720 -0.02873 -0.02246 3.13479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003034 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 16 17 18 18 18 19 19 19 12 18 14 26 15 27 16 19 14 15 8 9 14 20 10 15 21 11 22 23 11 13 12 16 17 24 17 25 28 29 30 31 32 33 1.4058 1.4786 1.4001 0.9959 1.4024 0.996 1.4085 1.4649 1.2515 1.2504 1.5566 1.5721 1.5141 1.1028 1.5323 1.5197 1.1129 1.5166 1.108 1.1018 1.4155 1.4036 1.4076 1.433 1.4158 1.0935 1.4164 1.0939 1.1072 1.1011 1.1008 1.1073 1.1069 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 14 15 16 8 8 8 9 9 14 7 7 7 10 10 15 7 7 7 11 11 22 8 8 11 9 9 10 1 1 11 10 10 17 2 2 5 3 3 6 4 4 12 13 13 16 1 1 1 28 28 29 4 4 4 31 31 32 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 26 27 19 9 14 20 14 20 20 10 15 21 15 21 21 11 22 23 22 23 23 11 13 13 10 12 12 11 16 16 17 24 24 5 7 7 6 8 8 12 17 17 16 25 25 28 29 30 29 30 30 31 32 33 32 33 33 118.4888 109.1881 109.0482 117.4777 105.1819 112.7757 109.8419 112.2738 108.434 108.2381 103.4454 116.0282 108.4386 114.22 109.4801 105.1057 102.5436 111.3714 112.226 110.2686 113.5807 106.9185 109.4582 129.7507 120.763 111.6283 127.0611 121.2842 116.7479 124.9032 118.1977 118.6476 120.661 120.6904 121.9508 111.1805 126.8427 121.6233 112.6145 125.7443 116.2221 123.7607 120.0061 121.0891 118.9743 119.9307 110.428 111.0029 104.6504 109.8442 109.876 110.939 111.4452 111.1378 105.0697 109.6594 109.6973 109.7345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 18 18 12 12 12 26 26 27 27 19 19 16 16 16 9 9 9 14 14 14 20 20 20 8 8 8 14 14 14 20 20 20 8 8 9 9 20 20 7 7 15 15 21 21 7 7 10 10 21 21 7 7 22 22 23 23 8 8 13 13 8 8 11 11 9 9 10 10 1 1 11 11 10 10 24 24 4 4 12 1 1 1 1 1 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 12 12 18 18 18 14 14 15 15 16 16 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 11 16 28 29 30 5 7 6 8 12 17 31 32 33 10 15 21 10 15 21 10 15 21 11 22 23 11 22 23 11 22 23 2 5 2 5 2 5 11 13 11 13 11 13 3 6 3 6 3 6 10 12 10 12 10 12 9 12 9 12 17 24 17 24 1 16 1 16 4 17 4 17 16 25 16 25 13 25 13 -134.7715 49.795 55.937 -66.1373 174.1246 0.1117 -178.153 1.1806 -177.3651 176.5889 -2.1959 63.1 -59.5425 -178.1634 -26.6877 -152.5727 89.4889 -149.3635 84.7516 -33.1869 89.8152 -36.0697 -154.0082 26.411 -91.5041 148.6622 149.4093 31.4942 -88.3395 -91.0515 151.0333 31.1997 -161.9787 19.8613 79.4072 -98.7528 -40.2462 141.5938 17.0709 -164.8827 144.1036 -37.85 -98.3657 79.6807 -11.3748 170.151 -131.601 49.9249 108.3874 -70.0868 -16.6402 165.226 102.0536 -76.0802 -137.9679 43.8984 -0.126 178.1314 -178.3782 -0.1207 -177.7453 2.6129 0.1109 -179.5308 1.664 177.4152 -176.306 -0.5547 -2.2185 176.6149 -177.5914 1.242 0.5947 179.7041 -179.7637 -0.6543 177.4558 -1.6452 -1.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.605580 0.000000 6.391769 4.290754 0.000000 2.856806 7.857274 7.429156 0.000000 6.090823 2.237350 3.969490 7.691729 0.000000 6.529596 5.810003 2.233560 6.687244 4.788273 0.000000 4.350386 2.365740 2.687779 6.053226 2.467189 3.747711 0.000000 4.710407 3.734811 2.391609 5.653041 2.884654 2.453534 1.558756 0.000000 2.869798 2.957049 3.992670 4.961873 3.497884 4.743892 1.553143 2.503311 0.000000 3.640619 4.671038 3.537820 4.161778 4.035232 3.034789 2.432892 1.509903 2.414276 0.000000 2.321994 4.327062 4.276631 3.642418 4.279377 4.306823 2.417799 2.403629 1.497961 1.414846 0.000000 1.375439 5.507512 5.543200 2.366842 5.554947 5.341160 3.784441 3.722731 2.596405 2.436636 1.393791 0.000000 4.210731 6.030591 4.355467 3.728825 5.162419 3.114553 3.789386 2.601526 3.725114 1.383750 2.441648 2.841907 0.000000 5.302298 1.375039 3.485577 7.160457 1.208257 4.647077 1.509944 2.521680 2.533470 3.597176 3.582636 4.886138 4.893412 0.000000 5.832317 4.628411 1.377731 6.482814 3.822710 1.207416 2.584484 1.509354 3.713917 2.496753 3.568865 4.779647 3.112546 3.520103 0.000000 2.522169 6.721336 6.100604 1.383539 6.430913 5.370881 4.781341 4.278585 3.858037 2.780933 2.421115 1.430386 2.431930 5.920245 5.121364 0.000000 3.762258 6.933842 5.603702 2.460044 6.265104 4.426506 4.779911 3.848572 4.285829 2.401448 2.799974 2.456447 1.406503 5.919507 4.443903 1.394189 0.000000 1.450218 6.997882 7.741235 2.537113 7.484766 7.717995 5.796073 6.063304 4.319004 4.855806 3.660529 2.422207 5.139424 6.734049 7.130417 2.941013 4.332661 0.000000 4.305773 9.124282 8.278629 1.449007 8.744617 7.200253 7.194523 6.559659 6.253394 5.052665 4.841542 3.700449 4.255355 8.315398 7.223154 2.421981 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.946180 0.000000 6.735092 3.904114 0.000000 2.862235 8.161475 7.682475 0.000000 6.261925 2.319760 3.611292 7.997521 0.000000 6.746669 5.677069 2.317203 6.854382 4.668619 0.000000 4.415711 2.405141 2.756957 6.088748 2.476107 3.793123 0.000000 4.784310 3.769098 2.432156 5.734430 2.929070 2.468453 1.556636 0.000000 2.954820 3.156773 4.242530 5.028178 3.427070 4.869843 1.572103 2.485234 0.000000 3.711160 4.815976 3.640650 4.226927 4.220849 3.073132 2.424946 1.532321 2.426200 0.000000 2.395523 4.537482 4.474578 3.697073 4.409207 4.408426 2.409827 2.407672 1.516612 1.415543 0.000000 1.405784 5.754897 5.770192 2.412678 5.740927 5.478286 3.778112 3.750682 2.618082 2.460541 1.407552 0.000000 4.265866 6.195764 4.425095 3.776846 5.447197 3.125672 3.795453 2.658729 3.753841 1.403627 2.450811 2.864403 0.000000 5.507839 1.400145 3.180500 7.410522 1.251511 4.560057 1.514071 2.557405 2.562875 3.741051 3.721986 5.058179 5.086118 0.000000 6.061726 4.440459 1.402436 6.670306 3.645350 1.250440 2.609353 1.519697 3.845660 2.562834 3.688076 4.929670 3.169561 3.370298 0.000000 2.516936 6.967168 6.302787 1.408522 6.703424 5.503566 4.783616 4.334551 3.886571 2.820252 2.437366 1.432979 2.466149 6.131994 5.271847 0.000000 3.786042 7.138252 5.724352 2.491496 6.571127 4.492169 4.777000 3.903141 4.311753 2.424930 2.806567 2.467734 1.415839 6.131262 4.541120 1.416411 0.000000 1.478590 7.005739 7.720583 2.902144 7.594025 7.762803 5.575475 5.992094 4.192468 4.845028 3.619675 2.478984 5.204612 6.731267 7.126600 3.112700 4.474456 0.000000 4.324697 9.421013 8.502806 1.464858 9.076731 7.338115 7.227699 6.637598 6.318876 5.108781 4.891708 3.749950 4.288911 8.573140 7.389993 2.456371 2.874533 4.263278 0.000000 4.743305 2.511506 2.465825 6.381904 3.248738 3.913331 1.102757 2.191916 2.187231 2.918647 2.899361 4.143011 4.167766 2.133910 2.720190 5.112731 5.106856 5.682598 7.512966 0.000000 5.251020 3.990234 3.037426 6.181626 2.488410 2.809683 2.181209 1.112947 2.961793 2.173496 2.988391 4.269672 3.115364 2.611608 2.104675 4.815629 4.347787 6.585409 7.034799 3.061274 0.000000 3.167345 3.291732 4.938477 5.365239 3.224302 5.473255 2.229024 3.013965 1.107954 3.041371 2.166076 3.055426 4.306471 2.657718 4.483026 4.320637 4.811486 4.535903 6.660566 3.074305 3.096382 0.000000 2.839769 3.195331 4.783278 5.263021 4.123156 5.683705 2.235180 3.414423 1.101846 3.297194 2.202537 2.918663 4.547348 3.080325 4.614391 4.291492 4.930928 3.811303 6.640091 2.402851 4.004962 1.775432 0.000000 5.358969 6.684679 4.315945 4.672484 5.720980 2.519342 4.330874 2.951076 4.600654 2.175181 3.444341 3.957905 1.093519 5.502505 2.983872 3.457712 2.186511 6.277286 4.939866 4.661988 3.282594 5.136716 5.442642 0.000000 4.687146 8.188019 6.479457 2.754178 7.527529 4.970862 5.805730 4.812521 5.404208 3.412952 3.900465 3.459416 2.168355 7.147764 5.253772 2.179227 1.093908 5.197944 2.538168 6.101872 5.198690 5.882394 6.014583 2.503956 0.000000 6.761980 0.995910 4.520086 9.026822 2.392838 6.311188 3.271956 4.501000 4.000444 5.641037 5.401006 6.618132 7.012028 1.966939 5.111893 7.836598 7.991431 7.855953 10.286739 3.465755 4.533010 3.934813 4.070648 7.450158 9.034990 0.000000 7.618111 4.758083 0.996014 8.366106 4.423697 2.386421 3.751373 3.292083 5.219719 4.404726 5.350630 6.594763 4.979719 4.106899 1.967391 6.999589 6.289568 8.549024 9.080008 3.393532 3.820273 5.926740 5.740229 4.683521 6.932744 5.296785 0.000000 2.134260 6.874694 7.353334 3.305334 7.667185 7.525147 5.447409 5.914614 4.249389 4.824184 3.701014 2.756145 5.188643 6.689944 6.882265 3.348373 4.550819 1.107248 4.575747 5.341353 6.663783 4.828934 3.743880 6.213349 5.267845 7.781717 8.125488 0.000000 2.136769 7.955082 8.366730 2.262606 8.347978 8.131119 6.348009 6.546797 4.999411 5.241128 4.171536 2.833116 5.324211 7.560775 7.639515 2.960502 4.338811 1.101124 3.456394 6.503496 7.095308 5.302160 4.771967 6.358937 4.866517 8.808821 9.154003 1.807271 0.000000 2.054597 7.172244 8.388915 3.869354 7.927810 8.619376 6.065796 6.678489 4.601016 5.666994 4.338266 3.342435 6.166879 7.057591 7.888025 4.129323 5.504867 1.100820 5.199691 6.186326 7.215722 4.788462 4.059189 7.252955 6.251776 7.954945 9.258614 1.807375 1.814015 0.000000 4.871883 9.618112 8.318538 2.134916 9.335411 7.090397 7.358871 6.698270 6.619797 5.191059 5.152151 4.142732 4.232107 8.779474 7.244363 2.794039 2.871264 4.724307 1.107262 7.513828 7.206659 7.114085 6.921593 4.747532 2.323850 10.522962 8.801610 4.785743 3.999165 5.736536 0.000000 4.793423 9.588187 8.561194 2.130870 8.974669 7.186887 7.351132 6.592554 6.517579 5.111032 5.073596 4.087240 4.173880 8.618223 7.341380 2.763947 2.847132 5.007567 1.106943 7.762732 6.831772 6.745866 6.997146 4.696860 2.346587 10.404073 9.121688 5.423226 4.266547 5.911606 1.809988 0.000000 4.741486 10.208169 9.512856 2.047893 9.960667 8.423037 8.103783 7.623081 7.072405 6.094478 5.722282 4.459152 5.359019 9.429495 8.433646 3.332715 3.947848 4.416050 1.100060 8.377902 8.014934 7.359560 7.290267 6.037475 3.631917 11.069669 10.112936 4.808365 3.431006 5.218920 1.804787 1.804938 0.000000 0.6198523 0.2294956 0.1790890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8973 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.564683558490 -953.522007271780 0.042676286710 -953.809130381115 -0.287123109335 -953.789140395571 0.019989985544 -953.917496003052 -0.128355607481 -953.935722589166 -0.018226586114 -953.936181177636 -0.000458588470 -953.936398862781 -0.000217685145 -953.936405568302 -0.000006705521 -953.936387354632 0.000018213670 -953.936386864583 0.000000490049 -953.936387849625 -0.000000985042 -953.936387993116 -0.000000143491 -953.936388023821 -0.000000030705 -953.936388025955 -0.000000002133 -953.936388026041 -0.000000000087 -953.936388026046 -0.000000000005 -953.936388026051 -0.000000000005 -953.936388026 18 9.506306993729e+02 -5.168783670608e+03 1.796993878863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02784265e+00 1.50551122e-01 -6.21616687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002871658 0.004219040 -0.001999360 -0.005570238 0.019774190 -0.023086321 -0.021526083 0.010098975 -0.020466363 0.011825503 -0.004121424 0.001458680 -0.013253326 -0.015161829 0.067114598 0.023806388 -0.059859689 0.027527647 -0.006337858 -0.009001388 -0.003509972 -0.003893197 0.004047596 0.010649731 0.005197745 0.013056563 -0.007927516 -0.001842502 0.010322687 -0.005517232 -0.007316881 -0.014057496 0.007725847 -0.010564799 -0.008946958 0.005904693 0.003186930 -0.012308076 0.007143164 0.008848109 0.004887364 -0.049226542 -0.016640055 0.040629413 -0.012428149 -0.007464060 0.012851502 -0.006433641 -0.001843631 -0.008223381 0.004452073 0.001197398 0.016224189 -0.008985164 0.004851916 0.010621062 -0.006207676 0.005125888 0.004592744 0.013021316 -0.000037950 -0.001977357 -0.011832709 -0.000340755 -0.000858531 -0.000624442 -0.000216058 0.000701302 0.002332845 -0.000665568 -0.000991620 0.000647067 0.003924774 -0.002327480 0.001002275 0.002247633 -0.003620987 0.002259399 0.003931089 -0.000159036 0.003678337 0.005181886 0.001217205 -0.002511255 0.005334530 0.002486035 -0.000563966 0.006444758 0.004178596 -0.002874370 0.001267839 -0.008814318 -0.001050711 0.001915795 -0.003967465 0.007776233 0.006096437 -0.005511428 0.002551482 0.067114598 0.014096067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.957365738129 -953.957417035393 -0.000051297264 -953.957397513562 0.000019521831 -953.957395464187 0.000002049375 -953.957398206423 -0.000002742237 -953.957398180464 0.000000025959 -953.957398246108 -0.000000065644 -953.957398254434 -0.000000008326 -953.957398254561 -0.000000000128 -953.957398254598 -0.000000000037 -953.957398254626 -0.000000000027 -953.957398255 11 9.496312579711e+02 -5.126555108854e+03 1.776404349758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817775 -18.813939 -18.798972 -18.780646 -18.771747 -18.770519 -10.043946 -10.040252 -9.967672 -9.960681 -9.956898 -9.936013 -9.935387 -9.931657 -9.913271 -9.912929 -9.912517 -9.908104 -9.902106 -1.023200 -1.019887 -0.975976 -0.949734 -0.942156 -0.939651 -0.805020 -0.754596 -0.700952 -0.685111 -0.669498 -0.646371 -0.615611 -0.604357 -0.575607 -0.539675 -0.530410 -0.522800 -0.479892 -0.469687 -0.462492 -0.446997 -0.425112 -0.421688 -0.419451 -0.414376 -0.408213 -0.399694 -0.396507 -0.391984 -0.386019 -0.379973 -0.374600 -0.364280 -0.353011 -0.341116 -0.335865 -0.325165 -0.321734 -0.320903 -0.317713 -0.298740 -0.281496 -0.280441 -0.278217 -0.270620 -0.242681 -0.237871 -0.237311 -0.204936 -0.184806 -0.057567 -0.054273 -0.034326 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2.931484 2.888929 2.991907 3.175005 2.887691 2.778451 3.075631 2.953674 3.504742 4.374184 4.843367 5.173782 5.280731 5.384910 5.381596 57.409916 57.402204 57.400837 57.390316 57.391306 57.413414 57.408147 57.406704 57.412284 57.386195 57.385032 57.396882 57.388974 105.854528 105.852740 105.842579 105.840629 105.841966 105.840947 9.496312579711D+02 PT9748.900S Mon Dec 4 02:52:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250227 -0.414031 -0.429135 -0.297940 -0.204303 -0.209829 -0.207754 -0.386667 -0.561114 0.301587 0.154876 0.027025 -0.432689 0.134789 0.176446 0.225864 -0.356422 -0.499274 -0.536765 0.315809 0.301962 0.249811 0.250403 0.271039 0.244090 0.375364 0.380626 0.231728 0.232787 0.218514 0.227544 0.227639 0.238246 0.00000 -18.77052 -10.04395 -10.04025 -9.96767 -9.96068 -9.95690 -9.93601 -9.93539 -9.93166 -9.91327 -9.91293 -9.91252 -9.90810 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-0.05252 -0.23874 0.16221 0.63137 0.22679 -0.93088 -0.31391 0.29810 0.90370 -0.01106 -0.35169 0.34707 0.07733 0.17352 -0.02498 0.69197 -0.58610 0.23746 -1.16720 0.28189 -1.11001 0.51227 -1.11246 0.79879 -0.17442 1.17257 0.59678 -0.15534 -0.57487 0.03924 -0.23236 1.29364 0.07956 0.10446 -0.25303 0.07052 0.04743 -0.00787 0.01568 0.06682 -0.33840 -0.03307 -0.00261 -0.00393 -0.10945 0.00890 0.01696 0.02843 0.02440 -0.00935 -0.00014 -0.03554 0.04934 -0.04930 0.00013 0.00102 -0.00117 0.00178 -0.01104 -0.00192 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85942 0.94128 0.90481 1.20487 1.07517 1.15000 0.34927 0.31741 0.34883 1.13238 0.85934 0.95500 0.89314 1.11843 1.13855 1.18563 0.34177 0.37381 0.41697 1.13237 0.85937 0.95468 0.88887 1.09692 1.16175 1.18506 0.32973 0.38130 0.42507 1.13231 0.85938 0.94204 0.90599 0.97521 1.16362 1.29350 0.19123 0.35481 0.46789 1.13254 0.85915 0.97744 0.85233 1.16179 1.15078 1.06249 0.38063 0.41254 0.24477 1.13254 0.85915 0.97561 0.86088 1.18798 1.08774 1.10046 0.41809 0.23591 0.38309 1.17429 0.81402 0.72582 0.60493 0.85902 0.85122 0.93055 0.02689 0.04167 0.16589 1.17424 0.81397 0.72110 0.64489 0.87956 0.84814 0.93205 0.06904 0.06776 0.18702 1.17426 0.81411 0.72270 0.68763 0.82083 0.90377 0.94727 0.10699 0.13472 0.26113 1.17434 0.81381 0.75000 0.42156 0.87146 0.91580 0.81453 -0.08649 -0.12291 0.14588 1.17435 0.81379 0.75082 0.42248 0.90668 0.89146 0.80575 -0.10518 -0.03508 0.18501 1.17436 0.81381 0.75882 0.39113 0.93080 0.77689 0.84858 0.05516 0.04374 0.20569 1.17433 0.81401 0.74535 0.58839 0.90680 0.93349 0.78785 0.07165 0.18965 0.23598 1.17470 0.81388 0.81158 0.24937 0.84107 0.76323 0.81293 0.15592 0.13812 0.08368 1.17470 0.81383 0.81210 0.24948 0.77418 0.90898 0.73102 0.12328 0.10597 0.13363 1.17442 0.81392 0.76975 0.32667 0.75182 0.94230 0.84528 -0.04209 -0.01007 0.19152 1.17431 0.81409 0.74448 0.54250 0.92699 0.89601 0.81476 0.06638 0.10026 0.26544 1.17437 0.81430 0.74910 0.68643 0.85411 0.97044 0.80179 0.14201 0.20430 0.11798 1.17435 0.81430 0.74836 0.68747 0.84796 0.83550 0.94984 0.16178 0.13319 0.18310 0.50918 0.19336 0.49930 0.19862 0.50897 0.24465 0.51068 0.23548 0.51102 0.21293 0.51544 0.24411 0.47303 0.15017 0.47143 0.14640 0.51288 0.27683 0.50921 0.23024 0.51433 0.25725 0.51179 0.26630 0.51119 0.26079 0.51312 0.24478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.283368 -0.415021 -0.415127 -0.286007 -0.234479 -0.241440 -0.194289 -0.337761 -0.573400 0.302019 0.189923 0.001025 -0.447515 0.155529 0.172817 0.236473 -0.345223 -0.514837 -0.535843 0.297461 0.302081 0.246383 0.253842 0.276048 0.240455 0.376807 0.382167 0.210289 0.260547 0.228422 0.221909 0.228016 0.242097 0.00000 8.67679376e-01 -1.09844873e-01 -9.95741889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2054 -0.2792 -2.5309 3.3686 -86.3106 -107.8451 -112.2407 -8.2025 5.9630 -1.1712 15.8215 -5.7129 -10.1086 -8.2025 5.9630 -1.1712 61.5296 39.3681 -9.4040 -4.9572 -24.3950 -36.0364 30.6824 1.6902 -17.6316 -24.2536 -4276.4731 -1764.6933 -460.2276 -114.2056 276.0449 -58.5029 216.9614 113.0031 178.4255 -876.2907 -987.4034 -365.8990 31.1806 74.7422 71.1042 0 -953.9573983 6.857E-9 1.258E-5 11.7629323,-4.2474326,-7.5154997,-6.0983451,4.4333265,-0.8707695 C01[X(C13H14O6)] 0.8676794 -0.1098449 -0.9957419 @ -0.000024624 0.000001463 -0.000005735 0.000002942 0.000008013 0.000006618 -0.000000087 0.000006927 -0.000010659 0.000012919 -0.000009975 -0.000007944 0.000003693 -0.000001654 0.000016812 0.000009608 -0.000010839 -0.000018058 0.000012174 0.000042418 -0.000012910 0.000022477 -0.000036402 -0.000009689 -0.000015163 -0.000021967 0.000018891 -0.000028379 0.000014109 0.000001817 -0.000017480 -0.000018774 0.000002767 0.000045856 0.000005119 0.000016932 0.000017720 -0.000010345 -0.000005444 -0.000011651 -0.000011984 -0.000005666 -0.000021430 0.000012730 0.000019815 -0.000025126 0.000013144 -0.000001345 -0.000011824 -0.000009907 -0.000000746 0.000011888 0.000008501 0.000005640 0.000005948 -0.000008146 -0.000001226 0.000003133 0.000002384 0.000005730 -0.000002280 0.000003494 -0.000002725 0.000004444 0.000005124 -0.000000851 0.000003679 0.000008136 0.000003393 -0.000003921 -0.000004076 -0.000009199 -0.000003457 -0.000004559 -0.000009650 0.000001681 0.000003447 0.000008716 -0.000000736 0.000009139 -0.000006981 -0.000003729 0.000012536 0.000001985 0.000002404 -0.000000176 0.000007867 0.000005463 0.000001502 0.000009686 0.000001896 0.000000502 -0.000008150 0.000000286 -0.000005504 -0.000006867 0.000001676 -0.000004378 -0.000002824 252.13549999999987 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000222970 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27015.inp" -scrdir="/scratch/" chk=000222970-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000042 0.074104 0.022984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.710029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.5621042909 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.946179 0.000000 6.735092 3.904114 0.000000 2.862236 8.161474 7.682475 0.000000 6.261924 2.319760 3.611292 7.997521 0.000000 6.746670 5.677069 2.317203 6.854382 4.668619 0.000000 4.415711 2.405140 2.756957 6.088749 2.476106 3.793123 0.000000 4.784309 3.769098 2.432156 5.734430 2.929070 2.468453 1.556635 0.000000 2.954820 3.156772 4.242530 5.028179 3.427069 4.869843 1.572103 2.485233 0.000000 3.711160 4.815975 3.640650 4.226927 4.220849 3.073133 2.424946 1.532321 2.426200 0.000000 2.395523 4.537482 4.474578 3.697073 4.409207 4.408426 2.409827 2.407671 1.516613 1.415543 0.000000 1.405784 5.754896 5.770192 2.412678 5.740926 5.478286 3.778112 3.750682 2.618083 2.460541 1.407552 0.000000 4.265866 6.195763 4.425095 3.776846 5.447196 3.125672 3.795453 2.658728 3.753840 1.403626 2.450811 2.864403 0.000000 5.507839 1.400145 3.180500 7.410522 1.251511 4.560058 1.514070 2.557405 2.562874 3.741050 3.721986 5.058179 5.086118 0.000000 6.061726 4.440458 1.402436 6.670305 3.645350 1.250440 2.609353 1.519697 3.845659 2.562833 3.688076 4.929669 3.169561 3.370298 0.000000 2.516937 6.967168 6.302788 1.408522 6.703424 5.503566 4.783617 4.334551 3.886572 2.820253 2.437366 1.432979 2.466149 6.131994 5.271847 0.000000 3.786042 7.138252 5.724353 2.491495 6.571127 4.492169 4.777000 3.903142 4.311753 2.424930 2.806567 2.467734 1.415840 6.131262 4.541120 1.416411 0.000000 1.478590 7.005739 7.720583 2.902145 7.594025 7.762803 5.575476 5.992094 4.192468 4.845028 3.619675 2.478985 5.204612 6.731267 7.126600 3.112701 4.474456 0.000000 4.324697 9.421012 8.502805 1.464857 9.076730 7.338115 7.227698 6.637598 6.318876 5.108780 4.891707 3.749950 4.288911 8.573139 7.389992 2.456370 2.874532 4.263278 0.000000 4.743304 2.511505 2.465825 6.381904 3.248738 3.913331 1.102757 2.191916 2.187230 2.918647 2.899361 4.143010 4.167766 2.133910 2.720189 5.112731 5.106855 5.682598 7.512966 0.000000 5.251020 3.990234 3.037426 6.181626 2.488409 2.809683 2.181209 1.112947 2.961793 2.173496 2.988391 4.269672 3.115363 2.611608 2.104675 4.815630 4.347787 6.585409 7.034798 3.061274 0.000000 3.167346 3.291732 4.938478 5.365240 3.224302 5.473255 2.229025 3.013965 1.107955 3.041372 2.166077 3.055427 4.306471 2.657717 4.483026 4.320638 4.811487 4.535904 6.660566 3.074305 3.096382 0.000000 2.839768 3.195331 4.783278 5.263022 4.123156 5.683705 2.235181 3.414422 1.101846 3.297194 2.202538 2.918662 4.547348 3.080325 4.614391 4.291492 4.930928 3.811304 6.640091 2.402850 4.004962 1.775433 0.000000 5.358969 6.684679 4.315945 4.672484 5.720981 2.519342 4.330875 2.951077 4.600655 2.175182 3.444341 3.957905 1.093520 5.502505 2.983872 3.457712 2.186512 6.277286 4.939865 4.661988 3.282595 5.136717 5.442643 0.000000 4.687146 8.188018 6.479458 2.754178 7.527529 4.970863 5.805730 4.812522 5.404208 3.412953 3.900465 3.459416 2.168355 7.147764 5.253773 2.179227 1.093908 5.197944 2.538168 6.101872 5.198690 5.882394 6.014583 2.503956 0.000000 6.761980 0.995910 4.520086 9.026823 2.392838 6.311188 3.271956 4.501000 4.000444 5.641037 5.401007 6.618133 7.012028 1.966939 5.111893 7.836599 7.991432 7.855954 10.286739 3.465756 4.533010 3.934813 4.070648 7.450159 9.034991 0.000000 7.618111 4.758084 0.996014 8.366106 4.423698 2.386422 3.751373 3.292084 5.219719 4.404727 5.350630 6.594764 4.979719 4.106899 1.967392 6.999590 6.289569 8.549024 9.080008 3.393532 3.820274 5.926741 5.740230 4.683522 6.932745 5.296786 0.000000 2.134260 6.874693 7.353334 3.305334 7.667185 7.525147 5.447409 5.914614 4.249389 4.824184 3.701014 2.756144 5.188643 6.689944 6.882265 3.348373 4.550820 1.107247 4.575746 5.341353 6.663783 4.828934 3.743880 6.213350 5.267845 7.781717 8.125489 0.000000 2.136770 7.955081 8.366730 2.262607 8.347978 8.131119 6.348010 6.546796 4.999411 5.241128 4.171535 2.833116 5.324211 7.560774 7.639515 2.960502 4.338810 1.101123 3.456394 6.503496 7.095308 5.302160 4.771967 6.358937 4.866517 8.808821 9.154004 1.807271 0.000000 2.054597 7.172243 8.388915 3.869355 7.927810 8.619376 6.065796 6.678488 4.601016 5.666994 4.338266 3.342435 6.166880 7.057590 7.888025 4.129323 5.504867 1.100820 5.199691 6.186325 7.215722 4.788462 4.059189 7.252956 6.251777 7.954945 9.258614 1.807375 1.814016 0.000000 4.871884 9.618112 8.318538 2.134916 9.335410 7.090397 7.358871 6.698270 6.619797 5.191059 5.152151 4.142732 4.232107 8.779474 7.244362 2.794039 2.871264 4.724307 1.107263 7.513827 7.206659 7.114085 6.921593 4.747531 2.323850 10.522962 8.801610 4.785744 3.999165 5.736537 0.000000 4.793424 9.588187 8.561194 2.130869 8.974669 7.186887 7.351132 6.592554 6.517579 5.111032 5.073596 4.087240 4.173880 8.618223 7.341380 2.763947 2.847132 5.007566 1.106943 7.762732 6.831772 6.745867 6.997146 4.696860 2.346587 10.404074 9.121689 5.423226 4.266546 5.911606 1.809988 0.000000 4.741486 10.208169 9.512856 2.047893 9.960667 8.423037 8.103783 7.623081 7.072405 6.094478 5.722282 4.459152 5.359019 9.429495 8.433645 3.332714 3.947847 4.416050 1.100060 8.377902 8.014934 7.359561 7.290267 6.037475 3.631917 11.069669 10.112936 4.808365 3.431006 5.218921 1.804787 1.804937 0.000000 C13H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,13,17,9,10,11,7,16,8,12,14,15,2,5,3,6,4,1/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s1s11;s10;s2s5s7;s3s6s8;s4s12;s13s16;s1;s4;s7;s8;s9;s9;s13;s17;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6198523 0.2294956 0.1790890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8973 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.592053404899 -953.478459294824 0.113594110074 -953.801816745819 -0.323357450995 -953.706220682120 0.095596063699 -953.920526198945 -0.214305516824 -953.955811998246 -0.035285799301 -953.957037576217 -0.001225577971 -953.957280744528 -0.000243168311 -953.957304238257 -0.000023493729 -953.957307419669 -0.000003181411 -953.957366657852 -0.000059238184 -953.957366605403 0.000000052450 -953.957366941201 -0.000000335799 -953.957367003304 -0.000000062103 -953.957367033438 -0.000000030134 -953.957367036217 -0.000000002779 -953.957367036328 -0.000000000111 -953.957367036380 -0.000000000052 -953.957367036346 0.000000000034 -953.957367036 19 9.496314047589e+02 -5.126555440246e+03 1.776404564160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.16D+02 9.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.51D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.83D-01 9.47D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.72D-04 1.58D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.75D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.56D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.21D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.182 3.459 169.639 0.263 -8.996 98.854 334.284 1.656 334.556 4.967 -32.111 181.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2428.500S Mon Dec 4 03:02:28 2017 -18.81777 -18.81394 -18.79898 -18.78063 -18.77174 -18.77051 -10.04394 -10.04024 -9.96767 -9.96068 -9.95690 -9.93601 -9.93539 -9.93166 -9.91327 -9.91293 -9.91251 -9.90809 -9.90210 -1.02320 -1.01988 -0.97598 -0.94973 -0.94215 -0.93965 -0.80502 -0.75460 -0.70095 -0.68511 -0.66950 -0.64637 -0.61561 -0.60436 -0.57561 -0.53967 -0.53041 -0.52280 -0.47989 -0.46968 -0.46249 -0.44699 -0.42511 -0.42169 -0.41945 -0.41437 -0.40821 -0.39969 -0.39651 -0.39198 -0.38602 -0.37997 -0.37460 -0.36428 -0.35301 -0.34111 -0.33586 -0.32516 -0.32173 -0.32090 -0.31771 -0.29874 -0.28149 -0.28044 -0.27822 -0.27062 -0.24268 -0.23786 -0.23731 -0.20493 -0.18481 -0.05757 -0.05428 -0.03432 -0.02597 0.02466 0.03071 0.03702 0.05702 0.08477 0.09212 0.09828 0.09969 0.11228 0.11588 0.12876 0.13179 0.13718 0.15115 0.15677 0.16092 0.16194 0.16749 0.17349 0.17780 0.18142 0.19294 0.19967 0.20655 0.21371 0.21604 0.22428 0.22991 0.24035 0.24609 0.25199 0.26887 0.27509 0.28250 0.29157 0.29575 0.30271 0.30403 0.31231 0.31657 0.32384 0.33290 0.34177 0.34950 0.35869 0.36706 0.38078 0.38264 0.39152 0.39863 0.40521 0.40825 0.42026 0.42463 0.43491 0.45285 0.45711 0.46448 0.47293 0.48331 0.49070 0.50236 0.51694 0.53075 0.53293 0.55718 0.56136 0.59043 0.59411 0.61104 0.62009 0.62887 0.65430 0.66124 0.67487 0.69370 0.70064 0.71615 0.72433 0.74249 0.76134 0.78019 0.78711 0.79611 0.80661 0.81939 0.83442 0.84776 0.85402 0.85936 0.87995 0.88357 0.90634 0.91557 0.94783 0.96084 0.98369 1.00146 1.01574 1.03357 1.03580 1.04425 1.06026 1.06616 1.08300 1.09825 1.12704 1.13893 1.14486 1.16941 1.18912 1.20154 1.22100 1.24781 1.29710 1.31252 1.41462 1.43221 1.51590 1.59625 1.61194 1.70936 1.72756 1.75121 1.79627 22.28071 22.41991 22.44809 22.51005 22.52733 22.57429 22.58814 22.62278 22.65480 22.68134 22.70609 22.74114 22.81876 41.43843 41.47131 41.52142 41.54967 41.55623 41.56196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.283361 -0.415026 -0.415112 -0.286044 -0.234531 -0.241398 -0.194375 -0.337574 -0.573278 0.302020 0.189943 0.000957 -0.447553 0.155616 0.172690 0.236590 -0.345245 -0.514802 -0.535780 0.297430 0.302038 0.246339 0.253796 0.276029 0.240431 0.376807 0.382176 0.210270 0.260557 0.228415 0.221901 0.227989 0.242087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O C C C C C C C C C C C C C -0.283361 -0.038220 -0.032936 -0.286044 -0.234531 -0.241398 0.103055 -0.035536 -0.073143 0.302020 0.189943 0.000957 -0.171524 0.155616 0.172690 0.236590 -0.104814 0.184439 0.156197 0.00000 9.12732622e-01 -1.48846418e-01 9.49367000e-01 2.13181734e+02 3.45932655e+00 1.69638817e+02 2.62912268e-01 -8.99576012e+00 9.88536441e+01 -9.1970 -4.2660 -0.0009 -0.0002 -0.0001 2.1253 23.1023 35.3484 40.2424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0684 35.3190 40.0613 45.8077 62.6900 84.2470 104.5583 112.4319 126.0097 156.7419 195.6916 203.8720 227.8216 231.7691 249.9883 273.5371 319.5595 332.8537 358.1312 369.7187 412.4460 433.9150 473.4524 529.1001 539.4325 574.8061 580.5131 595.0606 604.3635 624.5044 647.6816 669.3966 696.7111 709.1252 742.1866 774.8996 807.0027 860.3925 867.2629 899.9552 923.7586 939.5938 971.1334 1006.5547 1018.5413 1045.5007 1050.7901 1080.9603 1109.3004 1111.5032 1112.3138 1143.2748 1149.8601 1154.8676 1179.4722 1187.4709 1196.8436 1232.6726 1242.0515 1257.5368 1268.3740 1276.8771 1294.9124 1306.0470 1374.3194 1380.1813 1423.3175 1435.6473 1449.8772 1453.4766 1464.8884 1466.1144 1470.3289 1479.0441 1482.4569 1591.7495 1616.7296 1656.1897 1659.4205 2948.3941 2962.6327 2976.8782 2991.4105 3052.1242 3058.6959 3082.6027 3087.5063 3123.2462 3128.9475 3154.2416 3173.9739 3508.0839 3509.8188 9.2389 4.9235 1.9882 9.8681 3.8732 3.4476 4.8897 3.1213 4.5514 2.3507 3.3306 3.0124 2.5079 4.1809 1.6674 5.6527 3.9417 5.9252 4.5627 4.3404 5.8152 4.4247 5.7960 3.6003 4.6651 2.8276 3.7958 3.5861 1.4284 2.5874 3.3029 2.4097 5.2063 4.1116 4.3367 5.4000 1.5460 3.1352 5.1843 5.1390 6.4940 1.4078 2.2649 5.6539 3.5924 3.1622 3.4497 2.0762 1.2381 2.2288 1.2837 1.4529 1.3603 1.3700 1.3930 1.3830 3.2847 1.5633 1.9211 1.2525 3.7408 1.6036 1.5584 2.4278 1.9822 5.7567 1.3805 1.2736 1.4592 1.6877 1.3732 1.0615 1.2402 1.1262 1.3784 7.8725 8.3170 9.3683 8.6499 1.0798 1.0326 1.0349 1.0679 1.1041 1.0847 1.0946 1.0964 1.0998 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